4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

C22H26FN7O — CID 73227783

IUPAC4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ncoc1-c1cccc(Nc2ncc(F)c(N(C)C3CCCC4NNCC43)n2)c1
InChIInChI=1S/C22H26FN7O/c1-13-20(31-12-25-13)14-5-3-6-15(9-14)27-22-24-11-17(23)21(28-22)30(2)19-8-4-7-18-16(19)10-26-29-18/h3,5-6,9,11-12,16,18-19,26,29H,4,7-8,10H2,1-2H3,(H,24,27,28)
InChIKeyNDFBXUGCUZYRGE-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.40
Rot. Bonds5

About 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine

4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 73227783) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID73227783
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ncoc1-c1cccc(Nc2ncc(F)c(N(C)C3CCCC4NNCC43)n2)c1
InChIInChI=1S/C22H26FN7O/c1-13-20(31-12-25-13)14-5-3-6-15(9-14)27-22-24-11-17(23)21(28-22)30(2)19-8-4-7-18-16(19)10-26-29-18/h3,5-6,9,11-12,16,18-19,26,29H,4,7-8,10H2,1-2H3,(H,24,27,28)
InChIKeyNDFBXUGCUZYRGE-UHFFFAOYSA-N
XLogP3.40
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine (CID 73227783) is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is Cc1ncoc1-c1cccc(Nc2ncc(F)c(N(C)C3CCCC4NNCC43)n2)c1.
What is the InChIKey of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is NDFBXUGCUZYRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-13-20(31-12-25-13)14-5-3-6-15(9-14)27-22-24-11-17(23)21(28-22)30(2)19-8-4-7-18-16(19)10-26-29-18/h3,5-6,9,11-12,16,18-19,26,29H,4,7-8,10H2,1-2H3,(H,24,27,28).
What are the key properties of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 423.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5-fluoro-4-N-methyl-2-N-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 73227783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).